dibutyl 2,2-dioctylhexanedioate

C30H58O4 — CID 175019824

IUPACdibutyl 2,2-dioctylhexanedioate
SMILESCCCCCCCCC(CCCCCCCC)(CCCC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C30H58O4/c1-5-9-13-15-17-19-23-30(29(32)34-27-12-8-4,24-20-18-16-14-10-6-2)25-21-22-28(31)33-26-11-7-3/h5-27H2,1-4H3
InChIKeyHONORKWKSMRJIT-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.33
Rot. Bonds25

About dibutyl 2,2-dioctylhexanedioate

dibutyl 2,2-dioctylhexanedioate (PubChem CID 175019824) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is dibutyl 2,2-dioctylhexanedioate.

Molecular Properties

Compound Namedibutyl 2,2-dioctylhexanedioate
PubChem CID175019824
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Namedibutyl 2,2-dioctylhexanedioate
SMILESCCCCCCCCC(CCCCCCCC)(CCCC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C30H58O4/c1-5-9-13-15-17-19-23-30(29(32)34-27-12-8-4,24-20-18-16-14-10-6-2)25-21-22-28(31)33-26-11-7-3/h5-27H2,1-4H3
InChIKeyHONORKWKSMRJIT-UHFFFAOYSA-N
XLogP9.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate
CID 158688302
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,2-dioctylhexanedioate?
The IUPAC name of dibutyl 2,2-dioctylhexanedioate (CID 175019824) is dibutyl 2,2-dioctylhexanedioate.
What is the SMILES notation for dibutyl 2,2-dioctylhexanedioate?
The canonical SMILES for dibutyl 2,2-dioctylhexanedioate is CCCCCCCCC(CCCCCCCC)(CCCC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2,2-dioctylhexanedioate?
The InChIKey is HONORKWKSMRJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-5-9-13-15-17-19-23-30(29(32)34-27-12-8-4,24-20-18-16-14-10-6-2)25-21-22-28(31)33-26-11-7-3/h5-27H2,1-4H3.
What are the key properties of dibutyl 2,2-dioctylhexanedioate?
dibutyl 2,2-dioctylhexanedioate has a molecular weight of 482.79 g/mol, XLogP of 9.33, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,2-dioctylhexanedioate is sourced from PubChem (CID 175019824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).